4-[2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)ethyl]benzene-1-sulfonamide

• ChemBase ID: 630984
• Molecular Formular: C20H22N4O2S
• Molecular Mass: 382.47928
• Monoisotopic Mass: 382.14634696
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNCc1cnc(nc1)c1cc(ccc1)C)N
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CNCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C20H22N4O2S/c1-15-3-2-4-18(11-15)20-23-13-17(14-24-20)12-22-10-9-16-5-7-19(8-6-16)27(21,25)26/h2-8,11,13-14,22H,9-10,12H2,1H3,(H2,21,25,26)
• InChIKey: OUAXYZWCKDKPEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)ethyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-[2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)ethyl]benzenesulfonamide
• Synonyms: 4-[2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)ethyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.425145
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.049158495
• LogD (pH = 7.4): 1.4589766
• Log P: 2.9166446
• Molar Refractivity: 117.9481 cm^3
• Polarizability: 42.413452 Å^3
• Polar Surface Area: 97.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.91
• LOG S: -2.61
• Polar Surface Area: 97.97 Å^2
• Rotatable Bonds: 7